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164256473 molecular structure
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(2-hydroxy-6-methylquinolin-3-yl)methyl 3,4-dimethoxybenzoate

ChemBase ID: 200563
Molecular Formular: C20H19NO5
Molecular Mass: 353.36856
Monoisotopic Mass: 353.12632271
SMILES and InChIs

SMILES:
n1c(c(cc2c1ccc(c2)C)COC(=O)c1cc(c(cc1)OC)OC)O
Canonical SMILES:
COc1cc(ccc1OC)C(=O)OCc1cc2cc(C)ccc2nc1O
InChI:
InChI=1S/C20H19NO5/c1-12-4-6-16-14(8-12)9-15(19(22)21-16)11-26-20(23)13-5-7-17(24-2)18(10-13)25-3/h4-10H,11H2,1-3H3,(H,21,22)
InChIKey:
MWSORMGQJFTNNW-UHFFFAOYSA-N

Cite this record

CBID:200563 http://www.chembase.cn/molecule-200563.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-hydroxy-6-methylquinolin-3-yl)methyl 3,4-dimethoxybenzoate
IUPAC Traditional name
(2-hydroxy-6-methylquinolin-3-yl)methyl 3,4-dimethoxybenzoate
PubChem SID
164256473
PubChem CID
1425150

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1425150 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.255485  H Acceptors
H Donor LogD (pH = 5.5) 4.347763 
LogD (pH = 7.4) 4.347761  Log P 4.3478217 
Molar Refractivity 96.8792 cm3 Polarizability 38.352177 Å3
Polar Surface Area 77.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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